(1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one

C34H48O9S4 — CID 11028977

IUPAC(1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
SMILESCOCO[C@@H]1CCS[C@@H]2SC[C@@H](C(O)C3CS[C@@H]4SC[C@@H](CCOCc5ccccc5)[C@H]5OC(C)(C)O[C@@]45C3=O)[C@H]3OC(C)(C)O[C@@]231
InChIInChI=1S/C34H48O9S4/c1-31(2)40-27-21(11-13-38-15-20-9-7-6-8-10-20)16-45-30-34(27,43-31)26(36)22(17-46-30)25(35)23-18-47-29-33(28(23)41-32(3,4)42-33)24(12-14-44-29)39-19-37-5/h6-10,21-25,27-30,35H,11-19H2,1-5H3/t21-,22?,23+,24-,25?,27-,28-,29-,30+,33-,34-/m1/s1
InChIKeyDDSOLDBPHOYWRS-VACXNJTLSA-N
MW729.02 g/mol
LogP5.17
Rot. Bonds10

About (1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one

(1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one (PubChem CID 11028977) has the molecular formula C34H48O9S4 and a molecular weight of 729.02 g/mol. Its IUPAC name is (1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one.

Molecular Properties

Compound Name(1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
PubChem CID11028977
Molecular FormulaC34H48O9S4
Molecular Weight729.02 g/mol
Exact Mass728.22
IUPAC Name(1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
SMILESCOCO[C@@H]1CCS[C@@H]2SC[C@@H](C(O)C3CS[C@@H]4SC[C@@H](CCOCc5ccccc5)[C@H]5OC(C)(C)O[C@@]45C3=O)[C@H]3OC(C)(C)O[C@@]231
InChIInChI=1S/C34H48O9S4/c1-31(2)40-27-21(11-13-38-15-20-9-7-6-8-10-20)16-45-30-34(27,43-31)26(36)22(17-46-30)25(35)23-18-47-29-33(28(23)41-32(3,4)42-33)24(12-14-44-29)39-19-37-5/h6-10,21-25,27-30,35H,11-19H2,1-5H3/t21-,22?,23+,24-,25?,27-,28-,29-,30+,33-,34-/m1/s1
InChIKeyDDSOLDBPHOYWRS-VACXNJTLSA-N
XLogP5.17
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one with MolForge

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Related Compounds

(1S,5R,6S,9S,12S)-12-[(2R)-2-[(4R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
CID 162416213
(1S,5R,6S,9R)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
CID 162416384
Icphdtfytnjbgw-dsqpblehsa-
CID 23254311
Icphdtfytnjbgw-utznzdktsa-
CID 23254312
[(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;[3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-oxopropyl] acetate
CID 157479599
[(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate
CID 158537822
[(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate;methane
CID 160335941
[(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate;methane
CID 162057894
7-[(9-Ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one
CID 167152544
(1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-4-oxo-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 10260190
(1'R,2S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11',13',22'-trimethyl-6-phenylspiro[1,4-oxathiane-2,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 10373515
benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate
CID 10897316

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one?
The IUPAC name of (1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one (CID 11028977) is (1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one.
What is the SMILES notation for (1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one?
The canonical SMILES for (1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one is COCO[C@@H]1CCS[C@@H]2SC[C@@H](C(O)C3CS[C@@H]4SC[C@@H](CCOCc5ccccc5)[C@H]5OC(C)(C)O[C@@]45C3=O)[C@H]3OC(C)(C)O[C@@]231.
What is the InChIKey of (1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one?
The InChIKey is DDSOLDBPHOYWRS-VACXNJTLSA-N. The full InChI is InChI=1S/C34H48O9S4/c1-31(2)40-27-21(11-13-38-15-20-9-7-6-8-10-20)16-45-30-34(27,43-31)26(36)22(17-46-30)25(35)23-18-47-29-33(28(23)41-32(3,4)42-33)24(12-14-44-29)39-19-37-5/h6-10,21-25,27-30,35H,11-19H2,1-5H3/t21-,22?,23+,24-,25?,27-,28-,29-,30+,33-,34-/m1/s1.
What are the key properties of (1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one?
(1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one has a molecular weight of 729.02 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one is sourced from PubChem (CID 11028977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).